Geometry & MOs

Info

ID:	417177
PubChem CID:	135091575
Reduced:	ClNO3C17H24 (1)
Stoich.:	ABC3D17E24 (1)
Weight, g/mol:	383.141596
ΔH_f, kcal/mol:	-147.42
Dipole, Da:	3.88
IP(EA), eV:	-9.0(-0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,5S)-7-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-thiophen-3-ylmethanone

Drug info:

PubChemData

Smile

CCC[C@@]1(CCN(C[C@@H]1O)CC2=C(C=C(C=C2)Cl)C)C(=O)O

DOS

IR

Vibrations